2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine

C168H233F5N10O8S — CID 159168217

IUPAC2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine
SMILESC=C(N)c1ccc(C(C)(C)C)cc1.C=C(O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccnc(C(F)F)c1.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccnnc1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C12H17N.3C12H16O.C11H15NO.C11H16O2S.C11H14O2.C10H13F2N.2C10H13F.4C10H15N.C9H12FN.C8H12N2/c2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;2*1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-10(2,3)7-4-5-13-8(6-7)9(11)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;4*1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-11-6-8(7)10;1-8(2,3)7-4-5-9-10-6-7/h5-8H,1,13H2,2-4H3;5-8,13H,1H2,2-4H3;2*5-8H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;4-7H,1-3H3,(H,12,13);4-6,9H,1-3H3;2*4-7H,1-3H3;4*5-7H,1-4H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyKLIQBQLFBQOESG-UHFFFAOYSA-N
MW2647.83 g/mol
LogP44.56
Rot. Bonds8

About 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine

2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine (PubChem CID 159168217) has the molecular formula C168H233F5N10O8S and a molecular weight of 2647.83 g/mol. Its IUPAC name is 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine.

Molecular Properties

Compound Name2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine
PubChem CID159168217
Molecular FormulaC168H233F5N10O8S
Molecular Weight2647.83 g/mol
Exact Mass2645.78
IUPAC Name2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine
SMILESC=C(N)c1ccc(C(C)(C)C)cc1.C=C(O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccnc(C(F)F)c1.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccnnc1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C12H17N.3C12H16O.C11H15NO.C11H16O2S.C11H14O2.C10H13F2N.2C10H13F.4C10H15N.C9H12FN.C8H12N2/c2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;2*1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-10(2,3)7-4-5-13-8(6-7)9(11)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;4*1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-11-6-8(7)10;1-8(2,3)7-4-5-9-10-6-7/h5-8H,1,13H2,2-4H3;5-8,13H,1H2,2-4H3;2*5-8H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;4-7H,1-3H3,(H,12,13);4-6,9H,1-3H3;2*4-7H,1-3H3;4*5-7H,1-4H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyKLIQBQLFBQOESG-UHFFFAOYSA-N
XLogP44.56
TPSA298.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002647.83
LogP ≤ 544.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine?
The IUPAC name of 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine (CID 159168217) is 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine.
What is the SMILES notation for 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine?
The canonical SMILES for 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine is C=C(N)c1ccc(C(C)(C)C)cc1.C=C(O)c1ccc(C(C)(C)C)cc1.CC(=O)c1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccnc(C(F)F)c1.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccnnc1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.Cc1cc(C(C)(C)C)ccn1.
What is the InChIKey of 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine?
The InChIKey is KLIQBQLFBQOESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.3C12H16O.C11H15NO.C11H16O2S.C11H14O2.C10H13F2N.2C10H13F.4C10H15N.C9H12FN.C8H12N2/c2*1-9(13)10-5-7-11(8-6-10)12(2,3)4;2*1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-10(2,3)7-4-5-13-8(6-7)9(11)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-4-5-7-9(8)11;4*1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-4-5-11-6-8(7)10;1-8(2,3)7-4-5-9-10-6-7/h5-8H,1,13H2,2-4H3;5-8,13H,1H2,2-4H3;2*5-8H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;4-7H,1-3H3,(H,12,13);4-6,9H,1-3H3;2*4-7H,1-3H3;4*5-7H,1-4H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine?
2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine has a molecular weight of 2647.83 g/mol, XLogP of 44.56, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-(difluoromethyl)pyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-3-fluoropyridine;tetrakis(4-tert-butyl-2-methylpyridine);1-tert-butyl-3-methylsulfonylbenzene;bis(1-(3-tert-butylphenyl)ethanone);1-(4-tert-butylphenyl)ethenamine;1-(4-tert-butylphenyl)ethenol;4-tert-butylpyridazine is sourced from PubChem (CID 159168217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).